4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one

C11H18N2O2 — CID 103240840

IUPAC4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-4-5-6-15-10-7-9(14)12-11(13-10)8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyJPHAASDNGLKJAL-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.07
Rot. Bonds5

About 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one

4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 103240840) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID103240840
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-4-5-6-15-10-7-9(14)12-11(13-10)8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyJPHAASDNGLKJAL-UHFFFAOYSA-N
XLogP2.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one (CID 103240840) is 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one is CCCCOc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is JPHAASDNGLKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-5-6-15-10-7-9(14)12-11(13-10)8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one?
4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 210.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 103240840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).